How to find new materials easily

What is it about?

The number of possible chemicals and materials is countless. The methods introduced here, provide a way to look through them all efficiently without artificial boundaries.

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Why is it important?

The use of nuclear charge distributions relegates the complexity to a functional on 3-dimensional distributions. Furthermore, the problem is convex! Convex problems are relatively easily and efficiently solved. Machine-learned surrogate models and other approximations following the guidelines put forth in the paper can take advantage of the inherently simple structure and produce better and quicker than before.